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BDBM150053

E3L006666
Internal ID: BDB006666
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB006666/BDB006666.sdf
Basic Properties
Compound ID
E3L006666
Internal ID
BDB006666
Molecular formula
C22H21ClN8O
Molecular weight
448.918000
Exact mass
448.152685
XLogP
3.7174
TPSA
93.2400
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
32 / 6
Activity summary
IC50 > 37000.00000000 nM
1 activity record(s) imported
InChIKey
YXHZTVCEXBXXJR-UHFFFAOYSA-N
SMILES
CNc1cc(N2C(=O)c3c(c(C)nn3C3CC3)C2c2ccc(Cl)cc2)nn2c(C)nnc12
Aliases
BDBM150053 (preferred) 4-(4-chlorophenyl)-1-cyclopropyl-3-methyl-5-(3-methyl-8-(methylamino)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4,5-dihydropyrrolo-[3,4-c]pyrazol-6(1H)-one (source_name) BDBM150053 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM150053 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM150053 Open - 10.7270/Q2NK3CRX
PubChem CID91826322 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNc1cc(N2C(=O)c3c(c(C)nn3C3CC3)C2c2ccc(Cl)cc2)nn2c(C)nnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006666/BDB006666.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006666/BDB006666.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006666/BDB006666.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006666/BDB006666.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006666/BDB006666.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM150053 IC50 >37000 nM Low DOI: 10.7270/Q2NK3CRX 1